2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide

C20H21BrN4O — CID 78806526

IUPAC2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
SMILESCN(C)c1ccc(Cn2nccc2NC(=O)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H21BrN4O/c1-24(2)18-9-5-16(6-10-18)14-25-19(11-12-22-25)23-20(26)13-15-3-7-17(21)8-4-15/h3-12H,13-14H2,1-2H3,(H,23,26)
InChIKeyXZHMETUCAXKZJZ-UHFFFAOYSA-N
MW413.32 g/mol
LogP3.94
Rot. Bonds6

About 2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide

2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide (PubChem CID 78806526) has the molecular formula C20H21BrN4O and a molecular weight of 413.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
PubChem CID78806526
Molecular FormulaC20H21BrN4O
Molecular Weight413.32 g/mol
Exact Mass412.09
IUPAC Name2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
SMILESCN(C)c1ccc(Cn2nccc2NC(=O)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H21BrN4O/c1-24(2)18-9-5-16(6-10-18)14-25-19(11-12-22-25)23-20(26)13-15-3-7-17(21)8-4-15/h3-12H,13-14H2,1-2H3,(H,23,26)
InChIKeyXZHMETUCAXKZJZ-UHFFFAOYSA-N
XLogP3.94
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide
CID 86907615
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-2-ylacetamide
CID 86906675
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 86914651
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(4-fluorophenyl)propanamide
CID 78806750
4-amino-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]pentanamide
CID 120559345
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-(3-fluorophenyl)acetamide
CID 16564232
2-(4-chlorophenoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
CID 78806510
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 16564265
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide
CID 86906709
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-hydroxyphenoxy)acetamide
CID 78806525
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 27831482
N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560794

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide?
The IUPAC name of 2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide (CID 78806526) is 2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide is CN(C)c1ccc(Cn2nccc2NC(=O)Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide?
The InChIKey is XZHMETUCAXKZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O/c1-24(2)18-9-5-16(6-10-18)14-25-19(11-12-22-25)23-20(26)13-15-3-7-17(21)8-4-15/h3-12H,13-14H2,1-2H3,(H,23,26).
What are the key properties of 2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide?
2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide has a molecular weight of 413.32 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 78806526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).